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ENAMINE-ZINC06880006

 MMsINC code: MMs01708617
Type: Neutral
Formula: C21H17FN4O3
SMILES:   Fc1ccc(-n2ncc3c2N=CN(Cc2cc(ccc2OC)C(=O)C)C3=O)cc1
InChI:   InChI=1/C21H17FN4O3/c1-13(27)14-3-8-19(29-2)15(9-14)11-25-12-23-20-18(21(25)28)10-24-26(20)17-6-4-16(22)5-7-17/h3-10,12H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.39 g/mol  logS: -4.87244  SlogP: 3.8048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749666  Sterimol/B1: 2.25735  Sterimol/B2: 2.58273  Sterimol/B3: 5.26775
  Sterimol/B4: 9.02441  Sterimol/L: 17.0077 
 
 Surface and Volume Properties
  Accessible surface: 627.789  Positive charged surface: 382.867  Negative charged surface: 244.923  Volume: 354.875
  Hydrophobic surface: 519.656  Hydrophilic surface: 108.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.